(3R,5S,7R,12S,13R)-13-FORMYL-12,14-DIHYDROXY-3,5,7-TRIMETHYLTETRADECANOIC ACID
Thuốc Gốc
Small Molecule
CTHH: C18H34O5
PTK: 330.4596
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
330.4596
Monoisotopic mass
330.240624198
InChI
InChI=1S/C18H34O5/c1-13(8-14(2)9-15(3)10-18(22)23)6-4-5-7-17(21)16(11-19)12-20/h11,13-17,20-21H,4-10,12H2,1-3H3,(H,22,23)/t13-,14+,15-,16-,17+/m1/s1
InChI Key
InChIKey=IXYKBBOQNSGWJZ-JJTUDDRGSA-N
IUPAC Name
(3R,5S,7R,12S,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradecanoic acid
Traditional IUPAC Name
(3R,5S,7R,12S,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradecanoic acid
SMILES
[H][C@@](C)(CCCC[C@]([H])(O)[C@@]([H])(CO)C=O)C[C@]([H])(C)C[C@@]([H])(C)CC(O)=O
Độ hòa tan
7.69e-02 g/l
logP
2.78
logS
-3.6
pKa (strongest acidic)
5.08
pKa (Strongest Basic)
-2.7
PSA
94.83 Å2
Refractivity
90.13 m3·mol-1
Polarizability
38.5 Å3
Rotatable Bond Count
14
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
0
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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